2-bromo-4-nitro-6-(1,2,4-triazol-4-yl)phenol

C8H5BrN4O3 — CID 91679021

IUPAC2-bromo-4-nitro-6-(1,2,4-triazol-4-yl)phenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c(-n2cnnc2)c1
InChIInChI=1S/C8H5BrN4O3/c9-6-1-5(13(15)16)2-7(8(6)14)12-3-10-11-4-12/h1-4,14H
InChIKeyWXTLXYZXISAJGG-UHFFFAOYSA-N
MW285.06 g/mol
LogP1.64
Rot. Bonds2

About 2-bromo-4-nitro-6-(1,2,4-triazol-4-yl)phenol

2-bromo-4-nitro-6-(1,2,4-triazol-4-yl)phenol (PubChem CID 91679021) has the molecular formula C8H5BrN4O3 and a molecular weight of 285.06 g/mol. Its IUPAC name is 2-bromo-4-nitro-6-(1,2,4-triazol-4-yl)phenol.

Molecular Properties

Compound Name2-bromo-4-nitro-6-(1,2,4-triazol-4-yl)phenol
PubChem CID91679021
Molecular FormulaC8H5BrN4O3
Molecular Weight285.06 g/mol
Exact Mass283.95
IUPAC Name2-bromo-4-nitro-6-(1,2,4-triazol-4-yl)phenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c(-n2cnnc2)c1
InChIInChI=1S/C8H5BrN4O3/c9-6-1-5(13(15)16)2-7(8(6)14)12-3-10-11-4-12/h1-4,14H
InChIKeyWXTLXYZXISAJGG-UHFFFAOYSA-N
XLogP1.64
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.06
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-nitro-6-(1,2,4-triazol-4-yl)phenol
CID 91679020
2-(3-aminopropyl)-6-bromo-4-nitrophenol
CID 170867456
2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol
CID 171980587
4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole
CID 91681074
2-bromo-4-nitro-6-(trifluoromethoxy)phenol
CID 99770302
1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperazine
CID 56737324
5-nitrobenzene-1,2,3-triol
CID 19910425
2-bromo-6-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrophenol
CID 170862554
1-(2-bromo-4-nitrophenyl)imidazole
CID 1475101
2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 137076581
2-[(1R)-1-amino-2-fluoroethyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171232884
(4E)-4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 137100185

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-nitro-6-(1,2,4-triazol-4-yl)phenol?
The IUPAC name of 2-bromo-4-nitro-6-(1,2,4-triazol-4-yl)phenol (CID 91679021) is 2-bromo-4-nitro-6-(1,2,4-triazol-4-yl)phenol.
What is the SMILES notation for 2-bromo-4-nitro-6-(1,2,4-triazol-4-yl)phenol?
The canonical SMILES for 2-bromo-4-nitro-6-(1,2,4-triazol-4-yl)phenol is O=[N+]([O-])c1cc(Br)c(O)c(-n2cnnc2)c1.
What is the InChIKey of 2-bromo-4-nitro-6-(1,2,4-triazol-4-yl)phenol?
The InChIKey is WXTLXYZXISAJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN4O3/c9-6-1-5(13(15)16)2-7(8(6)14)12-3-10-11-4-12/h1-4,14H.
What are the key properties of 2-bromo-4-nitro-6-(1,2,4-triazol-4-yl)phenol?
2-bromo-4-nitro-6-(1,2,4-triazol-4-yl)phenol has a molecular weight of 285.06 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-nitro-6-(1,2,4-triazol-4-yl)phenol is sourced from PubChem (CID 91679021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).